! Pwscf input file created with ciftopw.py ! Compound: KClO3 &control calculation = 'bands' prefix = 'KClO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5652501346402090 celldm(2) = 0.8329443076147091 celldm(3) = 1.2628729233709393 celldm(4) = 0.3214881377823678 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 10 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 258 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02083333 1.0 0.00000000 0.00000000 0.04166667 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.10416667 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.14583333 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.20833333 1.0 0.00000000 0.00000000 0.22916667 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27083333 1.0 0.00000000 0.00000000 0.29166667 1.0 0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35416667 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.39583333 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.45833333 1.0 0.00000000 0.00000000 0.47916667 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01464641 0.50713904 1.0 0.00000000 0.02929283 0.51427808 1.0 0.00000000 0.04393924 0.52141712 1.0 0.00000000 0.05858565 0.52855617 1.0 0.00000000 0.07323206 0.53569521 1.0 0.00000000 0.08787848 0.54283425 1.0 0.00000000 0.10252489 0.54997329 1.0 0.00000000 0.11717130 0.55711233 1.0 0.00000000 0.13181772 0.56425137 1.0 0.00000000 0.14646413 0.57139042 1.0 0.00000000 0.16111054 0.57852946 1.0 0.00000000 0.17575695 0.58566850 1.0 0.00000000 0.19040337 0.59280754 1.0 0.00000000 0.20504978 0.59994658 1.0 0.00000000 0.21969619 0.60708562 1.0 0.00000000 0.23434261 0.61422467 1.0 0.00000000 0.24898902 0.62136371 1.0 0.00000000 0.26363543 0.62850275 1.0 0.00000000 0.27828185 0.63564179 1.0 0.00000000 0.29292826 0.64278083 1.0 0.00000000 0.30757467 0.64991987 1.0 0.00000000 0.32222108 0.65705892 1.0 0.00000000 0.33686750 0.66419796 1.0 0.00000000 0.35151391 0.67133700 1.0 0.00000000 0.36616032 0.67847604 1.0 0.00000000 0.38080674 0.68561508 1.0 0.00000000 0.39545315 0.69275412 1.0 0.00000000 0.41009956 0.69989317 1.0 0.00000000 0.42474597 0.70703221 1.0 0.00000000 0.43939239 0.71417125 1.0 0.00000000 0.43939239 0.71417125 1.0 0.00000000 0.44405451 0.69769654 1.0 0.00000000 0.44871664 0.68122183 1.0 0.00000000 0.45337876 0.66474711 1.0 0.00000000 0.45804088 0.64827240 1.0 0.00000000 0.46270301 0.63179769 1.0 0.00000000 0.46736513 0.61532298 1.0 0.00000000 0.47202726 0.59884827 1.0 0.00000000 0.47668938 0.58237356 1.0 0.00000000 0.48135150 0.56589885 1.0 0.00000000 0.48601363 0.54942413 1.0 0.00000000 0.49067575 0.53294942 1.0 0.00000000 0.49533788 0.51647471 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01724138 0.50000000 0.50000000 1.0 0.03448276 0.50000000 0.50000000 1.0 0.05172414 0.50000000 0.50000000 1.0 0.06896552 0.50000000 0.50000000 1.0 0.08620690 0.50000000 0.50000000 1.0 0.10344828 0.50000000 0.50000000 1.0 0.12068966 0.50000000 0.50000000 1.0 0.13793103 0.50000000 0.50000000 1.0 0.15517241 0.50000000 0.50000000 1.0 0.17241379 0.50000000 0.50000000 1.0 0.18965517 0.50000000 0.50000000 1.0 0.20689655 0.50000000 0.50000000 1.0 0.22413793 0.50000000 0.50000000 1.0 0.24137931 0.50000000 0.50000000 1.0 0.25862069 0.50000000 0.50000000 1.0 0.27586207 0.50000000 0.50000000 1.0 0.29310345 0.50000000 0.50000000 1.0 0.31034483 0.50000000 0.50000000 1.0 0.32758621 0.50000000 0.50000000 1.0 0.34482759 0.50000000 0.50000000 1.0 0.36206897 0.50000000 0.50000000 1.0 0.37931034 0.50000000 0.50000000 1.0 0.39655172 0.50000000 0.50000000 1.0 0.41379310 0.50000000 0.50000000 1.0 0.43103448 0.50000000 0.50000000 1.0 0.44827586 0.50000000 0.50000000 1.0 0.46551724 0.50000000 0.50000000 1.0 0.48275862 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50466212 0.48352529 1.0 0.50000000 0.50932425 0.46705058 1.0 0.50000000 0.51398637 0.45057587 1.0 0.50000000 0.51864850 0.43410115 1.0 0.50000000 0.52331062 0.41762644 1.0 0.50000000 0.52797274 0.40115173 1.0 0.50000000 0.53263487 0.38467702 1.0 0.50000000 0.53729699 0.36820231 1.0 0.50000000 0.54195912 0.35172760 1.0 0.50000000 0.54662124 0.33525289 1.0 0.50000000 0.55128336 0.31877817 1.0 0.50000000 0.55594549 0.30230346 1.0 0.50000000 0.56060761 0.28582875 1.0 0.50000000 0.56060761 0.28582875 1.0 0.50000000 0.55594549 0.26384192 1.0 0.50000000 0.55128336 0.24185510 1.0 0.50000000 0.54662124 0.21986827 1.0 0.50000000 0.54195912 0.19788144 1.0 0.50000000 0.53729699 0.17589462 1.0 0.50000000 0.53263487 0.15390779 1.0 0.50000000 0.52797274 0.13192096 1.0 0.50000000 0.52331062 0.10993414 1.0 0.50000000 0.51864850 0.08794731 1.0 0.50000000 0.51398637 0.06596048 1.0 0.50000000 0.50932425 0.04397365 1.0 0.50000000 0.50466212 0.02198683 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48275862 0.50000000 0.00000000 1.0 0.46551724 0.50000000 0.00000000 1.0 0.44827586 0.50000000 0.00000000 1.0 0.43103448 0.50000000 0.00000000 1.0 0.41379310 0.50000000 0.00000000 1.0 0.39655172 0.50000000 0.00000000 1.0 0.37931034 0.50000000 0.00000000 1.0 0.36206897 0.50000000 0.00000000 1.0 0.34482759 0.50000000 0.00000000 1.0 0.32758621 0.50000000 0.00000000 1.0 0.31034483 0.50000000 0.00000000 1.0 0.29310345 0.50000000 0.00000000 1.0 0.27586207 0.50000000 0.00000000 1.0 0.25862069 0.50000000 0.00000000 1.0 0.24137931 0.50000000 0.00000000 1.0 0.22413793 0.50000000 0.00000000 1.0 0.20689655 0.50000000 0.00000000 1.0 0.18965517 0.50000000 0.00000000 1.0 0.17241379 0.50000000 0.00000000 1.0 0.15517241 0.50000000 0.00000000 1.0 0.13793103 0.50000000 0.00000000 1.0 0.12068966 0.50000000 0.00000000 1.0 0.10344828 0.50000000 0.00000000 1.0 0.08620690 0.50000000 0.00000000 1.0 0.06896552 0.50000000 0.00000000 1.0 0.05172414 0.50000000 0.00000000 1.0 0.03448276 0.50000000 0.00000000 1.0 0.01724138 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50466212 0.02198683 1.0 0.00000000 0.50932425 0.04397365 1.0 0.00000000 0.51398637 0.06596048 1.0 0.00000000 0.51864850 0.08794731 1.0 0.00000000 0.52331062 0.10993414 1.0 0.00000000 0.52797274 0.13192096 1.0 0.00000000 0.53263487 0.15390779 1.0 0.00000000 0.53729699 0.17589462 1.0 0.00000000 0.54195912 0.19788144 1.0 0.00000000 0.54662124 0.21986827 1.0 0.00000000 0.55128336 0.24185510 1.0 0.00000000 0.55594549 0.26384192 1.0 0.00000000 0.56060761 0.28582875 1.0 0.50000000 0.43939239 0.71417125 1.0 0.50000000 0.42474597 0.70703221 1.0 0.50000000 0.41009956 0.69989317 1.0 0.50000000 0.39545315 0.69275412 1.0 0.50000000 0.38080674 0.68561508 1.0 0.50000000 0.36616032 0.67847604 1.0 0.50000000 0.35151391 0.67133700 1.0 0.50000000 0.33686750 0.66419796 1.0 0.50000000 0.32222108 0.65705892 1.0 0.50000000 0.30757467 0.64991987 1.0 0.50000000 0.29292826 0.64278083 1.0 0.50000000 0.27828185 0.63564179 1.0 0.50000000 0.26363543 0.62850275 1.0 0.50000000 0.24898902 0.62136371 1.0 0.50000000 0.23434261 0.61422467 1.0 0.50000000 0.21969619 0.60708562 1.0 0.50000000 0.20504978 0.59994658 1.0 0.50000000 0.19040337 0.59280754 1.0 0.50000000 0.17575695 0.58566850 1.0 0.50000000 0.16111054 0.57852946 1.0 0.50000000 0.14646413 0.57139042 1.0 0.50000000 0.13181772 0.56425137 1.0 0.50000000 0.11717130 0.55711233 1.0 0.50000000 0.10252489 0.54997329 1.0 0.50000000 0.08787848 0.54283425 1.0 0.50000000 0.07323206 0.53569521 1.0 0.50000000 0.05858565 0.52855617 1.0 0.50000000 0.04393924 0.52141712 1.0 0.50000000 0.02929283 0.51427808 1.0 0.50000000 0.01464641 0.50713904 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47916667 1.0 0.50000000 0.00000000 0.45833333 1.0 0.50000000 0.00000000 0.43750000 1.0 0.50000000 0.00000000 0.41666667 1.0 0.50000000 0.00000000 0.39583333 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.35416667 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.31250000 1.0 0.50000000 0.00000000 0.29166667 1.0 0.50000000 0.00000000 0.27083333 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.22916667 1.0 0.50000000 0.00000000 0.20833333 1.0 0.50000000 0.00000000 0.18750000 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.14583333 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.10416667 1.0 0.50000000 0.00000000 0.08333333 1.0 0.50000000 0.00000000 0.06250000 1.0 0.50000000 0.00000000 0.04166667 1.0 0.50000000 0.00000000 0.02083333 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01724138 0.00000000 0.50000000 1.0 0.03448276 0.00000000 0.50000000 1.0 0.05172414 0.00000000 0.50000000 1.0 0.06896552 0.00000000 0.50000000 1.0 0.08620690 0.00000000 0.50000000 1.0 0.10344828 0.00000000 0.50000000 1.0 0.12068966 0.00000000 0.50000000 1.0 0.13793103 0.00000000 0.50000000 1.0 0.15517241 0.00000000 0.50000000 1.0 0.17241379 0.00000000 0.50000000 1.0 0.18965517 0.00000000 0.50000000 1.0 0.20689655 0.00000000 0.50000000 1.0 0.22413793 0.00000000 0.50000000 1.0 0.24137931 0.00000000 0.50000000 1.0 0.25862069 0.00000000 0.50000000 1.0 0.27586207 0.00000000 0.50000000 1.0 0.29310345 0.00000000 0.50000000 1.0 0.31034483 0.00000000 0.50000000 1.0 0.32758621 0.00000000 0.50000000 1.0 0.34482759 0.00000000 0.50000000 1.0 0.36206897 0.00000000 0.50000000 1.0 0.37931034 0.00000000 0.50000000 1.0 0.39655172 0.00000000 0.50000000 1.0 0.41379310 0.00000000 0.50000000 1.0 0.43103448 0.00000000 0.50000000 1.0 0.44827586 0.00000000 0.50000000 1.0 0.46551724 0.00000000 0.50000000 1.0 0.48275862 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0